1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C26H24ClFN6O2 — CID 130203320

About 1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130203320) has the molecular formula C26H24ClFN6O2 and a molecular weight of 506.97 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 130203320
• Molecular Formula: C26H24ClFN6O2
• Molecular Weight: 506.97 g/mol
• Exact Mass: 506.16
• IUPAC Name: 1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(OCc4cccc(F)c4)c(Cl)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C26H24ClFN6O2/c1-2-22(35)33-10-4-7-19(13-33)34-26-23(25(29)30-15-31-26)24(32-34)17-8-9-21(20(27)12-17)36-14-16-5-3-6-18(28)11-16/h2-3,5-6,8-9,11-12,15,19H,1,4,7,10,13-14H2,(H2,29,30,31)/t19-/m0/s1
• InChIKey: JYXRTOZXTCCKNM-IBGZPJMESA-N
• XLogP: 4.80
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.97
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130203320) is 1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(OCc4cccc(F)c4)c(Cl)c3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is JYXRTOZXTCCKNM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24ClFN6O2/c1-2-22(35)33-10-4-7-19(13-33)34-26-23(25(29)30-15-31-26)24(32-34)17-8-9-21(20(27)12-17)36-14-16-5-3-6-18(28)11-16/h2-3,5-6,8-9,11-12,15,19H,1,4,7,10,13-14H2,(H2,29,30,31)/t19-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 506.97 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130203320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).